problem with qm/mm geometry optimisation

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Just Got Here
Threads 1
Posts 2
6:51:33 AM PDT - Wed, Jul 10th 2013
Hi all
I have installed nwchem6.1 to run some QM/MM calculations, and I'm currently trying to run the example from the manual for a geometry optimization.

this is the pdb coordinate file (the one available on the website)

ATOM      1  OW  WTR     1     -14.607   1.527 -13.927      340.60     O
ATOM      2 2HW  WTR     1     -14.518   0.692 -13.384      251.89     H
ATOM      3 3HW  WTR     1     -14.900   2.279 -13.338      320.12     H
END


and this is the input file I'm using, straight from the manual
  start wtr
  print debug
  prepare
  source wtr0.pdb
  new_top new_seq
  new_rst
  modify segment 1  quantum
  center
  orient
  solvate box 3.0
  update lists
  ignore
  write wtr_ref.rst
  write wtr_ref.pdb
  end
  task prepare
  md
  system wtr_ref
  end
  geometry
  pprint xyz
  end
  basis
  * library "6-31G"
  end
  dft
  xc b3lyp
  end
  qmmm
  region  qm   solvent
  maxiter 10   1000
  ncycles 5
  density espfit
  xyz    foo
  end
  task qmmm dft optimize
  ecce_print ecce


I'm getting this error message that I can't understand:

 NWChem Property Module
                              ----------------------
 geom_print: geometry handle invalid                     3
 geom_print: open geometies:  2
  1 geom_print: "geometry" -> "geometry"
  2 geom_print: "geometry" -> "full_geometry"
 geom_print: geometries in last accessed data base:  3
 driverinitial
 geometry
 full_geometry
 ------------------------------------------------------------------------
 property: geom_print ?        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    41:   task qmmm dft optimize
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error related to the specified geometry
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
 For further details see manual section:                                                                                                                                                                                                                                              
0:0:property: geom_print ?:: 0
(rank:0 hostname:Gotei13 pid:12109):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0


I cannot figure out what's wrong. Are there any mistakes in the input? Could you share your experience about this?
System preparation (prepare module) works as expected, as does a single point calculation (I have tried running the QM/MM ESP charges calculation example from the manual)
Thank you in advance

Clicked A Few Times
Threads 5
Posts 19
1:39:49 AM PDT - Fri, Jul 12th 2013
Hi,

I think that the problem is an error of typing in geometry module. In particular the double "p" in "pprint xyz". In the manual there isn't this keyword. So, for me you can try to delete one "p" (to have "print xyz") in your input and see what happen.

Just Got Here
Threads 1
Posts 2
2:56:48 AM PDT - Fri, Jul 12th 2013
Quote:Varnon Jul 12th 8:39 am
Hi,

I think that the problem is an error of typing in geometry module. In particular the double "p" in "pprint xyz". In the manual there isn't this keyword. So, for me you can try to delete one "p" (to have "print xyz") in your input and see what happen.


Hi Varon

I am sorry but i was wrong to post my input file
in my input there isn't geometry module (like manual example)

start wtr
  print debug
  prepare
  source wtr0.pdb
  new_top new_seq
  new_rst
  modify segment 1  quantum
  center
  orient
  solvate box 3.0
  update lists
  ignore
  write wtr_ref.rst
  write wtr_ref.pdb
  end
  task prepare
  md
  system wtr_ref
  end
  basis
  * library "6-31G"
  end
  dft
  xc b3lyp
  end
  qmmm
  region  qm   solvent
  maxiter 10   1000
  ncycles 5
  density espfit
  xyz    foo
  end
  task qmmm dft optimize
  ecce_print ecce


with this I'm getting the error message posted above
However if I try to run calculation using also the geometry module (without double "p" as you suggest) I'm getting this error

  NWChem Input Module
                                -------------------
 ------------------------------------------------------------------------
 geom_input: <tag> <x> <y> <z>  [charge <q>] [mass <m>] [nuc[leus] point|pt|finite|fi]        1
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    26:   print xyz
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
 For further details see manual section:                                                                                                                                                           
0:0:geom_input: <tag> <x> <y> <z>  [charge <q>] [mass <m>] [nuc[leus] point|pt|finite|fi]:: 1
(rank:0 hostname:Gotei13 pid:4859):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0


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